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Triadimenol
Triadimenol ID: API-35288
CAS:55219-65-3
Supplier:APIchem

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SMILES:Clc1ccc(OC(n2ncnc2)C(O)C(C)(C)C)cc1	ChemMol.com
FORMULA: C14H18ClN3O2
MASS: 295.7646
EXACT MASS: 295.1087545
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    4.0000     2.0000     0.0000 
   N   4    5.5678     2.6458     1.7320     0.0000 
   N   5    6.3141     3.0883     2.6767     1.0001     0.0000 
   N   6    7.0483     4.2636     3.0608     1.6180     1.6181     0.0000 
   C   7    5.1962     1.7320     2.6458     2.0000     1.8366     3.3805 
   C   8    4.3589     1.0000     1.7321     1.7321     2.0886     3.3317 
   C   9    4.5826     1.7321     1.0000     1.0000     1.7821     2.5876 
   C  10    6.0828     2.6457     3.6055     2.6458     2.0938     3.7088 
   C  11    4.7754     1.5060     3.1196     2.9093     2.8366     4.3654 
   C  12    5.7616     2.3941     2.5036     1.2394     0.8366     2.4080 
   C  13    6.0881     3.5129     2.0886     1.0000     1.6181     0.9999 
   C  14    3.0000     1.7321     1.0000     2.6457     3.5129     4.0553 
   C  15    7.1701     4.0554     3.3317     1.6180     1.0000     1.0000 
   C  16    2.6457     1.0001     1.7320     3.0000     3.6779     4.5663 
   C  17    2.6457     2.6458     1.7320     3.4641     4.3965     4.7030 
   C  18    1.7320     1.7321     2.6457     4.0000     4.6586     5.5613 
   C  19    1.7320     3.0000     2.6457     4.3589     5.2445     5.6742 
   C  20    1.0000     2.6458     3.0000     4.5826     5.3565     6.0499 
   H  21    4.3318     0.8743     2.2901     2.2901     2.4703     3.8517 
   H  22    3.9755     1.2347     0.8743     1.6200     2.3514     3.1981 
   H  23    6.2578     2.8242     3.1229     1.7777     1.0445     2.6468 
   H  24    5.8448     2.5120     3.8024     3.0875     2.6544     4.2720 
   H  25    6.6487     3.2380     4.2101     3.1409     2.4526     4.0253 
   H  26    6.3723     2.9083     3.5086     2.2884     1.5783     3.1669 
   H  27    4.1963     0.8902     2.6489     2.7584     2.9024     4.3149 
   H  28    4.6051     1.6788     3.5257     3.4981     3.4566     4.9792 
   H  29    5.3636     2.1242     3.6354     3.1762     2.9047     4.5016 
   H  30    6.1678     2.9034     2.6112     1.0063     0.2167     1.8201 
   H  31    5.2915     2.0631     1.8848     0.8249     1.0381     2.3152 
   H  32    3.5192     0.6200     2.6200     3.1408     3.4493     4.7469 
   H  33    5.9202     3.6765     1.9696     1.4536     2.2160     1.4536 
   H  34    7.7364     4.5404     3.9407     2.2160     1.4537     1.4538 
   H  35    3.1408     0.3800     1.8397     2.7431     3.2891     4.3541 
   H  36    3.1407     3.1408     1.8396     3.5191     4.4964     4.5839 
   H  37    1.8397     1.8397     3.1408     4.3433     4.9054     5.9400 
   H  38    1.8396     3.6200     3.1407     4.8707     5.7847     6.1104 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     1.0001     0.0000 
   C  10    1.0000     2.0000     2.6458     0.0000 
   C  11    1.0000     1.4142     2.3942     1.4142     0.0000 
   C  12    1.0000     1.4142     1.5060     1.4142     2.0000     0.0000 
   C  13    2.9964     2.6767     1.7820     3.5765     3.9076     2.1650 
   C  14    3.0000     2.0000     1.7320     4.0000     3.1623     3.1623 
   C  15    2.8220     3.0608     2.5876     2.9255     3.8201     1.8260 
   C  16    2.6458     1.7321     2.0000     3.6056     2.5036     3.1196 
   C  17    4.0000     3.0000     2.6457     5.0000     4.1231     4.1231 
   C  18    3.4641     2.6458     3.0000     4.3589     3.0881     4.0576 
   C  19    4.5826     3.6056     3.4641     5.5677     4.5020     4.8715 
   C  20    4.3589     3.4641     3.6055     5.2915     4.0665     4.8440 
   H  21    0.8743     0.6200     1.6200     1.7732     0.8310     1.6847 
   H  22    1.8397     0.8744     0.6200     2.8292     2.2456     1.9304 
   H  23    1.1766     1.9037     2.1242     1.0698     2.0939     0.6200 
   H  24    1.1766     2.0938     2.9083     0.6201     1.0697     1.9038 
   H  25    1.6200     2.6200     3.2380     0.6201     1.9038     1.9038 
   H  26    1.1766     2.0938     2.5121     0.6200     1.9037     1.0697 
   H  27    1.1766     1.0698     2.0632     1.9037     0.6200     2.0939 
   H  28    1.6200     1.9038     2.9036     1.9038     0.6201     2.6200 
   H  29    1.1766     1.9037     2.8243     1.0697     0.6200     2.0938 
   H  30    1.6199     1.9037     1.6788     1.9037     2.6199     0.6200 
   H  31    1.1766     1.0697     0.8902     1.9037     2.0938     0.6200 
   H  32    1.8397     1.4158     2.2901     2.6008     1.2564     2.6815 
   H  33    3.4279     2.9537     1.9762     4.0959     4.2778     2.6836 
   H  34    3.1618     3.5404     3.1609     3.0755     4.1389     2.2053 
   H  35    2.0699     1.2347     1.7733     3.0074     1.8848     2.6488 
   H  36    4.3433     3.3533     2.8291     5.3370     4.5758     4.3348 
   H  37    3.5191     2.8292     3.3533     4.3318     2.9743     4.2335 
   H  38    5.1927     4.2100     4.0130     6.1809     5.1217     5.4494 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0883     0.0000 
   C  15    1.6180     4.2636     0.0000 
   C  16    3.6779     1.0000     4.5663     0.0000 
   C  17    3.7046     1.0000     5.0579     1.7320     0.0000 
   C  18    4.6586     1.7320     5.5613     1.0000     2.0000     0.0000 
   C  19    4.6797     1.7320     5.9716     2.0000     1.0000     1.7320 
   C  20    5.0881     2.0000     6.1914     1.7320     1.7320     1.0000 
   H  21    3.2623     2.3716     3.4684     1.8397     3.3533     2.6009 
   H  22    2.3514     1.2346     3.1981     1.3800     2.2145     2.3800 
   H  23    2.6107     3.7556     1.8621     3.6354     4.7269     4.5352 
   H  24    4.0567     4.0477     3.5261     3.5086     5.0382     4.1517 
   H  25    4.0201     4.6201     3.1516     4.2101     5.6200     4.9341 
   H  26    3.1457     4.0477     2.3352     3.8024     5.0383     4.6403 
   H  27    3.7296     2.5816     3.9023     1.8849     3.5249     2.4901 
   H  28    4.4916     3.4095     4.4394     2.6113     4.3156     3.0021 
   H  29    4.1711     3.7556     3.8375     3.1229     4.7270     3.6933 
   H  30    1.7409     3.4094     1.2118     3.5256     4.3156     4.4984 
   H  31    1.8241     2.5816     1.9924     2.6489     3.5248     3.6233 
   H  32    4.0544     2.2901     4.4416     1.4158     3.1408     1.8397 
   H  33    0.6200     2.9448     2.2159     3.6729     3.4125     4.6133 
   H  34    2.2160     4.8590     0.6201     5.1140     5.6699     6.1019 
   H  35    3.5434     1.4158     4.2290     0.6201     2.2901     1.4158 
   H  36    3.5882     1.4157     5.0547     2.2900     0.6200     2.6199 
   H  37    5.0794     2.2901     5.8489     1.4158     2.6200     0.6201 
   H  38    5.1107     2.2900     6.4711     2.6199     1.4158     2.2900 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    3.8242     3.5192     0.0000 
   H  22    2.9435     3.0074     1.4158     0.0000 
   H  23    5.4494     5.3673     2.0194     2.5209     0.0000 
   H  24    5.5054     5.1221     1.6920     2.9660     1.6640     0.0000 
   H  25    6.1810     5.8809     2.3716     3.4458     1.4143     0.8769 
   H  26    5.6972     5.5256     2.0480     2.8250     0.5374     1.2400 
   H  27    3.8824     3.4584     0.4683     1.7841     2.3532     1.6639 
   H  28    4.5627     4.0016     1.2842     2.6600     2.6924     1.4142 
   H  29    5.1217     4.6776     1.3894     2.7697     2.0000     0.5373 
   H  30    5.1410     5.2188     2.2646     2.2231     0.8768     2.4531 
   H  31    4.3054     4.3461     1.5385     1.3661     1.2399     2.2910 
   H  32    3.3533     2.8292     1.0000     1.8397     3.0083     2.3257 
   H  33    4.4088     4.9251     3.5660     2.4538     3.1752     4.5389 
   H  34    6.5748     6.7655     3.8879     3.7611     2.0722     3.6941 
   H  35    2.6200     2.2901     1.2346     1.1972     3.1196     2.8904 
   H  36    1.4158     2.2900     3.7759     2.5085     4.9516     5.4345 
   H  37    2.2901     1.4158     2.6457     2.7431     4.6521     4.0416 
   H  38    0.6200     1.4157     4.4422     3.5191     6.0356     6.1249 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    2.4531     2.2910     0.0000 
   H  28    2.2911     2.4531     0.8768     0.0000 
   H  29    1.4142     1.6639     1.2399     0.8769     0.0000 
   H  30    2.2910     1.4142     2.6923     3.2400     2.6923     0.0000 
   H  31    2.4531     1.6639     2.0000     2.6923     2.3531     0.8768 
   H  32    3.1408     2.9813     0.6981     1.2096     1.8543     3.2487 
   H  33    4.5714     3.7042     4.0234     4.8337     4.6022     2.3207 
   H  34    3.1828     2.4578     4.2975     4.7495     4.0695     1.6385 
   H  35    3.6056     3.2407     1.2671     2.0255     2.5036     3.1168 
   H  36    5.9543     5.3106     3.9973     4.8196     5.1640     4.4439 
   H  37    4.8708     4.6864     2.4280     2.7671     3.5449     4.7286 
   H  38    6.7954     6.2978     4.5020     5.1752     5.7415     5.6916 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.4696     0.0000 
   H  33    2.2561     4.2578     0.0000 
   H  34    2.4902     4.8802     2.7973     0.0000 
   H  35    2.2516     0.8743     3.6430     4.7417     0.0000 
   H  36    3.7189     3.6739     3.2066     5.6741     2.8059     0.0000 
   H  37    3.8692     1.7320     5.0887     6.3588     1.6200     3.2400 
   H  38    4.8715     3.9665     4.7860     7.0814     3.2400     1.6200 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835385501
   O   2   -0.3855979906
   O   3   -0.4646533670
   N   4   -0.2105393931
   N   5   -0.1551470500
   N   6   -0.2226923564
   C   7   -0.0063340544
   C   8    0.1176252114
   C   9    0.2203996197
   C  10   -0.0575253413
   C  11   -0.0575253413
   C  12   -0.0575253413
   C  13    0.1182493694
   C  14    0.1236131723
   C  15    0.1380713616
   C  16   -0.0184626332
   C  17   -0.0184626332
   C  18   -0.0399341426
   C  19   -0.0399341426
   C  20    0.0412005382
   H  21    0.0655836194
   H  22    0.1023605787
   H  23    0.0235723014
   H  24    0.0235723014
   H  25    0.0235723014
   H  26    0.0235723014
   H  27    0.0235723014
   H  28    0.0235723014
   H  29    0.0235723014
   H  30    0.0235723014
   H  31    0.0235723014
   H  32    0.2100478139
   H  33    0.1044899991
   H  34    0.1065499616
   H  35    0.0654452888
   H  36    0.0654452888
   H  37    0.0633199008
   H  38    0.0633199008


BOND ANGLES
   8    2   32   C3   O3   HO    120.002
   9    3   14   C3   O3  Car    120.001
   5    4    9  Nar  Nar   C3    125.998
   5    4   13  Nar  Nar  Car    108.001
   9    4   13   C3  Nar  Car    126.001
   4    5   15  Nar  Nar  Car    107.992
  13    6   15  Car  Nar  Car    108.000
   8    7   10   C3   C3   C3    179.974
   8    7   11   C3   C3   C3     90.000
   8    7   12   C3   C3   C3     90.000
  10    7   11   C3   C3   C3     90.000
  10    7   12   C3   C3   C3     90.000
  11    7   12   C3   C3   C3    179.974
   2    8    7   O3   C3   C3    120.001
   2    8    9   O3   C3   C3    119.998
   2    8   21   O3   C3   HC     59.998
   7    8    9   C3   C3   C3    120.001
   7    8   21   C3   C3   HC     60.002
   9    8   21   C3   C3   HC    179.974
   3    9    4   O3   C3  Nar    120.001
   3    9    8   O3   C3   C3    120.001
   3    9   22   O3   C3   HC     59.999
   4    9    8  Nar   C3   C3    119.998
   4    9   22  Nar   C3   HC    179.974
   8    9   22   C3   C3   HC     60.002
   7   10   24   C3   C3   HC     89.996
   7   10   25   C3   C3   HC    179.974
   7   10   26   C3   C3   HC     89.999
  24   10   25   HC   C3   HC     90.000
  24   10   26   HC   C3   HC    179.974
  25   10   26   HC   C3   HC     90.005
   7   11   27   C3   C3   HC     90.001
   7   11   28   C3   C3   HC    179.974
   7   11   29   C3   C3   HC     89.999
  27   11   28   HC   C3   HC     89.995
  27   11   29   HC   C3   HC    179.974
  28   11   29   HC   C3   HC     90.005
   7   12   23   C3   C3   HC     90.001
   7   12   30   C3   C3   HC    179.974
   7   12   31   C3   C3   HC     89.999
  23   12   30   HC   C3   HC     90.000
  23   12   31   HC   C3   HC    179.974
  30   12   31   HC   C3   HC     90.000
   4   13    6  Nar  Car  Nar    108.001
   4   13   33  Nar  Car   HC    125.996
   6   13   33  Nar  Car   HC    126.002
   3   14   16   O3  Car  Car    120.001
   3   14   17   O3  Car  Car    120.001
  16   14   17  Car  Car  Car    119.999
   5   15    6  Nar  Car  Nar    108.006
   5   15   34  Nar  Car   HC    125.990
   6   15   34  Nar  Car   HC    126.005
  14   16   18  Car  Car  Car    120.001
  14   16   35  Car  Car   HC    120.002
  18   16   35  Car  Car   HC    119.997
  14   17   19  Car  Car  Car    120.001
  14   17   36  Car  Car   HC    119.998
  19   17   36  Car  Car   HC    120.002
  16   18   20  Car  Car  Car    120.001
  16   18   37  Car  Car   HC    119.997
  20   18   37  Car  Car   HC    120.002
  17   19   20  Car  Car  Car    120.001
  17   19   38  Car  Car   HC    120.002
  20   19   38  Car  Car   HC    119.998
   1   20   18   Cl  Car  Car    120.001
   1   20   19   Cl  Car  Car    120.001
  18   20   19  Car  Car  Car    119.999


TORSION ANGLES
  32    2    8    7      0.026
  32    2    8    9    179.974
  32    2    8   21      0.026
  14    3    9    4    179.974
  14    3    9    8      0.026
  14    3    9   22      0.026
   9    3   14   16      0.026
   9    3   14   17    179.974
   9    4    5   15    179.974
  13    4    5   15      0.026
   5    4    9    3    179.974
   5    4    9    8      0.026
   5    4    9   22    180.000
  13    4    9    3      0.026
  13    4    9    8    179.974
  13    4    9   22    180.000
   5    4   13    6      0.026
   5    4   13   33    179.974
   9    4   13    6    179.974
   9    4   13   33      0.026
   4    5   15    6      0.026
   4    5   15   34    179.974
  15    6   13    4      0.026
  15    6   13   33    179.974
  13    6   15    5      0.026
  13    6   15   34    179.974
  10    7    8    2    179.974
  10    7    8    9      0.026
  10    7    8   21    179.974
  11    7    8    2      0.026
  11    7    8    9    179.974
  11    7    8   21      0.026
  12    7    8    2    179.974
  12    7    8    9      0.026
  12    7    8   21    179.974
   8    7   10   24    179.974
   8    7   10   25    179.974
   8    7   10   26      0.026
  11    7   10   24      0.026
  11    7   10   25      0.026
  11    7   10   26    179.974
  12    7   10   24    179.974
  12    7   10   25    179.974
  12    7   10   26      0.026
   8    7   11   27      0.026
   8    7   11   28      0.026
   8    7   11   29    179.974
  10    7   11   27    179.974
  10    7   11   28    179.974
  10    7   11   29      0.026
  12    7   11   27    180.000
  12    7   11   28    180.000
  12    7   11   29    180.000
   8    7   12   23    179.974
   8    7   12   30      0.026
   8    7   12   31      0.026
  10    7   12   23      0.026
  10    7   12   30    179.974
  10    7   12   31    179.974
  11    7   12   23    180.000
  11    7   12   30    180.000
  11    7   12   31    180.000
   2    8    9    3      0.026
   2    8    9    4    179.974
   2    8    9   22      0.026
   7    8    9    3    179.974
   7    8    9    4      0.026
   7    8    9   22    179.974
  21    8    9    3      0.026
  21    8    9    4    179.974
  21    8    9   22      0.026
   3   14   16   18    179.974
   3   14   16   35      0.026
  17   14   16   18      0.026
  17   14   16   35    179.974
   3   14   17   19    179.974
   3   14   17   36      0.026
  16   14   17   19      0.026
  16   14   17   36    179.974
  14   16   18   20      0.026
  14   16   18   37    179.974
  35   16   18   20    179.974
  35   16   18   37      0.026
  14   17   19   20      0.026
  14   17   19   38    179.974
  36   17   19   20    179.974
  36   17   19   38      0.026
  16   18   20    1    179.974
  16   18   20   19      0.026
  37   18   20    1      0.026
  37   18   20   19    179.974
  17   19   20    1    179.974
  17   19   20   18      0.026
  38   19   20    1      0.026
  38   19   20   18    179.974


CHIRAL ATOMS
  38   19   20   18    179.974
  38   19   20   18    179.974